Theoretical Studies of Autoxidation of 2-Alkylidene-1,3-cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides | Zendy

Christiane AndréBarrès | Zendy; Yannick Carissan | Zendy; Béatrice Tuccio | Zendy

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Theoretical Studies of Autoxidation of 2-Alkylidene-1,3-cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides

Author(s) -

Christiane AndréBarrès,

Yannick Carissan,

Béatrice Tuccio

Publication year - 2017

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.7b00989

Subject(s) - autoxidation , complete active space , quantum chemical , chemistry , computational chemistry , bicyclic molecule , singlet state , photochemistry , stereochemistry , physics , density functional theory , quantum mechanics , excited state , molecule , organic chemistry , basis set

Mechanism of the addition of molecular oxygen on the dienolic form of the 2-alkylidene-1,3-cyclohexadione was investigated by quantum chemical calculations using the approximate projection method developed by Yamaguchi. The complete reaction pathway of the formation of the endoperoxide is described. The crossing between triplet and singlet potential energy surfaces has been located. A multireference complete active space self-consistent field calculation has been performed to strengthen the results.

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